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BDBM50131745

E3L046388
Internal ID: BDB046388
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046388/BDB046388.sdf
Basic Properties
Compound ID
E3L046388
Internal ID
BDB046388
Molecular formula
C22H23F3O4
Molecular weight
408.416000
Exact mass
408.154844
XLogP
5.1828
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
EC50 unknown 320.00000000 nM
2 activity record(s) imported
InChIKey
SXPBKUBQICKJQP-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
Aliases
BDBM50131745 (preferred) 2-{4-Methoxy-3-[3-(4-trifluoromethyl-phenyl)-propionyl]-benzyl}-butyric acid (source_name) BDBM50131745 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50131745 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50131745 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131745 Open - 10.1021/jm0205144 PMID: 12904063
PubChem CID11133305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(C(=O)CCc2ccc(C(F)(F)F)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046388/BDB046388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046388/BDB046388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046388/BDB046388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046388/BDB046388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046388/BDB046388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50131745 EC50 320 nM Moderate DOI: 10.1021/jm0205144
PMID: 12904063 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50131745 EC50 7400 nM Low DOI: 10.1021/jm0205144
PMID: 12904063 		1